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MassBank Record: MSBNK-RIKEN_ReSpect-PT206210

Phosphoenolpyruvic Acid Trisodium Salt monohydrate, 2-phosphonatoacrylate, Phosphoenolpyruvic acid, PEP, Phosphoenolpyruvate, 2-phosphonooxyprop-2-enoic acid, 2-Phosphonooxyprop-2-enoic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT206210
RECORD_TITLE: Phosphoenolpyruvic Acid Trisodium Salt monohydrate, 2-phosphonatoacrylate, Phosphoenolpyruvic acid, PEP, Phosphoenolpyruvate, 2-phosphonooxyprop-2-enoic acid, 2-Phosphonooxyprop-2-enoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Phosphoenolpyruvic Acid Trisodium Salt monohydrate
CH$NAME: 2-phosphonatoacrylate
CH$NAME: Phosphoenolpyruvic acid
CH$NAME: PEP
CH$NAME: Phosphoenolpyruvate
CH$NAME: 2-phosphonooxyprop-2-enoic acid
CH$NAME: 2-Phosphonooxyprop-2-enoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Phosphoenolpyruvic acid
CH$FORMULA: C3H5O6P
CH$EXACT_MASS: 168.043
CH$SMILES: C=C(C(=O)O)OP(=O)(O)O
CH$IUPAC: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
CH$LINK: CAS 138-08-9
CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 166.97458

PK$SPLASH: splash10-004i-9100000000-33b795aea615bc3ef7fc
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.9339 19.25 999
  148.9588 1.861 97
  166.9746 1.89 98
//

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